N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C25H25ClF3N7O2 — CID 118697079

IUPACN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C[C@@H](O)C(F)(F)F)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N7O2/c1-2-20(15-3-5-19(26)6-4-15)33-24(38)18-9-34(10-18)23-21-7-16(12-36(21)32-14-30-23)17-8-31-35(11-17)13-22(37)25(27,28)29/h3-8,11-12,14,18,20,22,37H,2,9-10,13H2,1H3,(H,33,38)/t20-,22+/m0/s1
InChIKeyZULSKOLESWZORM-RBBKRZOGSA-N
MW547.97 g/mol
LogP3.87
Rot. Bonds8

About N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697079) has the molecular formula C25H25ClF3N7O2 and a molecular weight of 547.97 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697079
Molecular FormulaC25H25ClF3N7O2
Molecular Weight547.97 g/mol
Exact Mass547.17
IUPAC NameN-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C[C@@H](O)C(F)(F)F)c4)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N7O2/c1-2-20(15-3-5-19(26)6-4-15)33-24(38)18-9-34(10-18)23-21-7-16(12-36(21)32-14-30-23)17-8-31-35(11-17)13-22(37)25(27,28)29/h3-8,11-12,14,18,20,22,37H,2,9-10,13H2,1H3,(H,33,38)/t20-,22+/m0/s1
InChIKeyZULSKOLESWZORM-RBBKRZOGSA-N
XLogP3.87
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697079) is N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(C[C@@H](O)C(F)(F)F)c4)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is ZULSKOLESWZORM-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H25ClF3N7O2/c1-2-20(15-3-5-19(26)6-4-15)33-24(38)18-9-34(10-18)23-21-7-16(12-36(21)32-14-30-23)17-8-31-35(11-17)13-22(37)25(27,28)29/h3-8,11-12,14,18,20,22,37H,2,9-10,13H2,1H3,(H,33,38)/t20-,22+/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).